N-[(4-fluorophenyl)methyl]-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 376450
• Molecular Formular: C21H25FN2O2S
• Molecular Mass: 388.4988032
• Monoisotopic Mass: 388.16207727
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H25FN2O2S/c22-19-4-1-17(2-5-19)14-23-20(25)6-3-16-7-10-24(11-8-16)21(26)13-18-9-12-27-15-18/h1-2,4-5,9,12,15-16H,3,6-8,10-11,13-14H2,(H,23,25)
• InChIKey: JMDHWOXFJVROJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(3-thienylacetyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0220346
• LogD (pH = 7.4): 3.022035
• Log P: 3.022035
• Molar Refractivity: 105.1929 cm^3
• Polarizability: 40.194008 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -4.29
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7